1-(4-methoxyphenyl)-2-methyl-N-(3-methylbutyl)-4-(4-methylphenyl)sulfonyl-6-oxopiperazine-2-carboxamide

C25H33N3O5S — CID 46275734

IUPAC1-(4-methoxyphenyl)-2-methyl-N-(3-methylbutyl)-4-(4-methylphenyl)sulfonyl-6-oxopiperazine-2-carboxamide
SMILESCOc1ccc(N2C(=O)CN(S(=O)(=O)c3ccc(C)cc3)CC2(C)C(=O)NCCC(C)C)cc1
InChIInChI=1S/C25H33N3O5S/c1-18(2)14-15-26-24(30)25(4)17-27(34(31,32)22-12-6-19(3)7-13-22)16-23(29)28(25)20-8-10-21(33-5)11-9-20/h6-13,18H,14-17H2,1-5H3,(H,26,30)
InChIKeyDDJWRKAGFMREDP-UHFFFAOYSA-N
MW487.62 g/mol
LogP2.96
Rot. Bonds8

About 1-(4-methoxyphenyl)-2-methyl-N-(3-methylbutyl)-4-(4-methylphenyl)sulfonyl-6-oxopiperazine-2-carboxamide

1-(4-methoxyphenyl)-2-methyl-N-(3-methylbutyl)-4-(4-methylphenyl)sulfonyl-6-oxopiperazine-2-carboxamide (PubChem CID 46275734) has the molecular formula C25H33N3O5S and a molecular weight of 487.62 g/mol. Its IUPAC name is 1-(4-methoxyphenyl)-2-methyl-N-(3-methylbutyl)-4-(4-methylphenyl)sulfonyl-6-oxopiperazine-2-carboxamide.

Molecular Properties

Compound Name1-(4-methoxyphenyl)-2-methyl-N-(3-methylbutyl)-4-(4-methylphenyl)sulfonyl-6-oxopiperazine-2-carboxamide
PubChem CID46275734
Molecular FormulaC25H33N3O5S
Molecular Weight487.62 g/mol
Exact Mass487.21
IUPAC Name1-(4-methoxyphenyl)-2-methyl-N-(3-methylbutyl)-4-(4-methylphenyl)sulfonyl-6-oxopiperazine-2-carboxamide
SMILESCOc1ccc(N2C(=O)CN(S(=O)(=O)c3ccc(C)cc3)CC2(C)C(=O)NCCC(C)C)cc1
InChIInChI=1S/C25H33N3O5S/c1-18(2)14-15-26-24(30)25(4)17-27(34(31,32)22-12-6-19(3)7-13-22)16-23(29)28(25)20-8-10-21(33-5)11-9-20/h6-13,18H,14-17H2,1-5H3,(H,26,30)
InChIKeyDDJWRKAGFMREDP-UHFFFAOYSA-N
XLogP2.96
TPSA96.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.62
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-(4-chlorophenyl)-2-methyl-N-(3-methylbutyl)-4-(4-methylphenyl)sulfonyl-6-oxopiperazine-2-carboxamide
CID 20909467
(2R)-1-(4-ethylphenyl)-2-methyl-N-(3-methylbutyl)-4-(4-methylphenyl)sulfonyl-6-oxopiperazine-2-carboxamide
CID 92705853
1-(3-fluorophenyl)-2-methyl-N-(3-methylbutyl)-4-(4-methylphenyl)sulfonyl-6-oxopiperazine-2-carboxamide
CID 46275735
(2R)-1-(3-fluorophenyl)-2-methyl-N-(3-methylbutyl)-4-(4-methylphenyl)sulfonyl-6-oxopiperazine-2-carboxamide
CID 92722187
(2R)-4-(benzenesulfonyl)-1-(4-ethoxyphenyl)-2-methyl-N-(3-methylbutyl)-6-oxopiperazine-2-carboxamide
CID 92722160
(2S)-4-(benzenesulfonyl)-1-(2-methoxy-5-methylphenyl)-2-methyl-N-(3-methylbutyl)-6-oxopiperazine-2-carboxamide
CID 92742498
(2S)-4-(benzenesulfonyl)-1-(2-methoxyphenyl)-2-methyl-N-(3-methylbutyl)-6-oxopiperazine-2-carboxamide
CID 92742500
(2S)-N-cycloheptyl-2-methyl-1-(4-methylphenyl)-4-(4-methylphenyl)sulfonyl-6-oxopiperazine-2-carboxamide
CID 92705822
(2R)-N-cyclohexyl-1-(3-fluoro-4-methylphenyl)-4-(4-methoxyphenyl)sulfonyl-2-methyl-6-oxopiperazine-2-carboxamide
CID 92668157
(2S)-4-(benzenesulfonyl)-1-(2,4-difluorophenyl)-2-methyl-N-(3-methylbutyl)-6-oxopiperazine-2-carboxamide
CID 92742489
(2R)-4-(benzenesulfonyl)-2-methyl-1-(3-methylbutyl)-N-[(4-methylphenyl)methyl]-6-oxopiperazine-2-carboxamide
CID 92742555
1-(3,5-dimethoxyphenyl)-2-methyl-N-[(4-methylphenyl)methyl]-4-methylsulfonyl-6-oxopiperazine-2-carboxamide
CID 46275906

Frequently Asked Questions

What is the IUPAC name of 1-(4-methoxyphenyl)-2-methyl-N-(3-methylbutyl)-4-(4-methylphenyl)sulfonyl-6-oxopiperazine-2-carboxamide?
The IUPAC name of 1-(4-methoxyphenyl)-2-methyl-N-(3-methylbutyl)-4-(4-methylphenyl)sulfonyl-6-oxopiperazine-2-carboxamide (CID 46275734) is 1-(4-methoxyphenyl)-2-methyl-N-(3-methylbutyl)-4-(4-methylphenyl)sulfonyl-6-oxopiperazine-2-carboxamide.
What is the SMILES notation for 1-(4-methoxyphenyl)-2-methyl-N-(3-methylbutyl)-4-(4-methylphenyl)sulfonyl-6-oxopiperazine-2-carboxamide?
The canonical SMILES for 1-(4-methoxyphenyl)-2-methyl-N-(3-methylbutyl)-4-(4-methylphenyl)sulfonyl-6-oxopiperazine-2-carboxamide is COc1ccc(N2C(=O)CN(S(=O)(=O)c3ccc(C)cc3)CC2(C)C(=O)NCCC(C)C)cc1.
What is the InChIKey of 1-(4-methoxyphenyl)-2-methyl-N-(3-methylbutyl)-4-(4-methylphenyl)sulfonyl-6-oxopiperazine-2-carboxamide?
The InChIKey is DDJWRKAGFMREDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33N3O5S/c1-18(2)14-15-26-24(30)25(4)17-27(34(31,32)22-12-6-19(3)7-13-22)16-23(29)28(25)20-8-10-21(33-5)11-9-20/h6-13,18H,14-17H2,1-5H3,(H,26,30).
What are the key properties of 1-(4-methoxyphenyl)-2-methyl-N-(3-methylbutyl)-4-(4-methylphenyl)sulfonyl-6-oxopiperazine-2-carboxamide?
1-(4-methoxyphenyl)-2-methyl-N-(3-methylbutyl)-4-(4-methylphenyl)sulfonyl-6-oxopiperazine-2-carboxamide has a molecular weight of 487.62 g/mol, XLogP of 2.96, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methoxyphenyl)-2-methyl-N-(3-methylbutyl)-4-(4-methylphenyl)sulfonyl-6-oxopiperazine-2-carboxamide is sourced from PubChem (CID 46275734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).